# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.167413115501404*${_u_distance} variable latticeconst_converted equal 3.167413115501404*1 lattice bcc ${latticeconst_converted} lattice bcc 3.1674131155014 Lattice spacing in x,y,z = 3.16741 3.16741 3.16741 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (31.6741 31.6741 31.6741) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.00029707 secs variable mass_converted equal 95.94*${_u_mass} variable mass_converted equal 95.94*1 # specify which KIM Model to use pair_style meam/spline pair_coeff * * ./SM_769176993156_000-files/b'coeff.Mo.meam.spline' Mo mass 1 ${mass_converted} mass 1 95.94 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 31777.0905924228 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 31777.0905924228/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 31777.0905924228/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 31777.0905924228/(1*1*${_u_distance}) variable V0_metal equal 31777.0905924228/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 31777.0905924228*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 31777.0905924228 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 293.15*${_u_temperature} variable temp_converted equal 293.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 293.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "293.15 - 0.2" variable T_up equal "293.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.9 ghost atom cutoff = 7.9 binsize = 3.95, bins = 9 9 9 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/spline, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/spline, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13559.008 -13559.008 -13634.755 -13634.755 293.15 293.15 31777.091 31777.091 2546.0681 2546.0681 1000 -13482.51 -13482.51 -13556.574 -13556.574 286.63313 286.63313 31989.635 31989.635 -4177.0216 -4177.0216 Loop time of 152.434 on 1 procs for 1000 steps with 2000 atoms Performance: 0.567 ns/day, 42.343 hours/ns, 6.560 timesteps/s 91.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 152.31 | 152.31 | 152.31 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025504 | 0.025504 | 0.025504 | 0.0 | 0.02 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.084325 | 0.084325 | 0.084325 | 0.0 | 0.06 Other | | 0.01205 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136000 ave 136000 max 136000 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272000 ave 272000 max 272000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272000 Ave neighs/atom = 136 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.15 | 5.15 | 5.15 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13482.51 -13482.51 -13556.574 -13556.574 286.63313 286.63313 31989.635 31989.635 -4177.0216 -4177.0216 2000 -13480.705 -13480.705 -13554.468 -13554.468 285.47006 285.47006 31915.589 31915.589 1205.8928 1205.8928 Loop time of 154.131 on 1 procs for 1000 steps with 2000 atoms Performance: 0.561 ns/day, 42.814 hours/ns, 6.488 timesteps/s 90.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 154.01 | 154.01 | 154.01 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026521 | 0.026521 | 0.026521 | 0.0 | 0.02 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.08397 | 0.08397 | 0.08397 | 0.0 | 0.05 Other | | 0.01213 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134939 ave 134939 max 134939 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269878 ave 269878 max 269878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269878 Ave neighs/atom = 134.939 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13480.705 -13480.705 -13554.468 -13554.468 285.47006 285.47006 31915.589 31915.589 1205.8928 1205.8928 3000 -13484.174 -13484.174 -13562.591 -13562.591 303.48023 303.48023 31936.976 31936.976 -1131.3071 -1131.3071 Loop time of 144.585 on 1 procs for 1000 steps with 2000 atoms Performance: 0.598 ns/day, 40.162 hours/ns, 6.916 timesteps/s 95.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 144.44 | 144.44 | 144.44 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026623 | 0.026623 | 0.026623 | 0.0 | 0.02 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.088779 | 0.088779 | 0.088779 | 0.0 | 0.06 Other | | 0.03211 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4455 ave 4455 max 4455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134917 ave 134917 max 134917 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269834 ave 269834 max 269834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269834 Ave neighs/atom = 134.917 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13484.174 -13484.174 -13562.591 -13562.591 303.48023 303.48023 31936.976 31936.976 -1131.3071 -1131.3071 4000 -13479.785 -13479.785 -13559.433 -13559.433 308.24661 308.24661 31910.306 31910.306 1499.3451 1499.3451 Loop time of 150.896 on 1 procs for 1000 steps with 2000 atoms Performance: 0.573 ns/day, 41.915 hours/ns, 6.627 timesteps/s 92.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 150.77 | 150.77 | 150.77 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026805 | 0.026805 | 0.026805 | 0.0 | 0.02 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.084195 | 0.084195 | 0.084195 | 0.0 | 0.06 Other | | 0.01224 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4457 ave 4457 max 4457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135174 ave 135174 max 135174 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270348 ave 270348 max 270348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270348 Ave neighs/atom = 135.174 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13479.785 -13479.785 -13559.433 -13559.433 308.24661 308.24661 31910.306 31910.306 1499.3451 1499.3451 5000 -13483.548 -13483.548 -13554.817 -13554.817 275.81817 275.81817 31933.643 31933.643 405.83922 405.83922 Loop time of 145.352 on 1 procs for 1000 steps with 2000 atoms Performance: 0.594 ns/day, 40.375 hours/ns, 6.880 timesteps/s 95.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 145.22 | 145.22 | 145.22 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02672 | 0.02672 | 0.02672 | 0.0 | 0.02 Output | 0.0040388 | 0.0040388 | 0.0040388 | 0.0 | 0.00 Modify | 0.085135 | 0.085135 | 0.085135 | 0.0 | 0.06 Other | | 0.01206 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4430 ave 4430 max 4430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135210 ave 135210 max 135210 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270420 ave 270420 max 270420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270420 Ave neighs/atom = 135.21 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 286.235504482408, Press = 381.614081927496 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13483.548 -13483.548 -13554.817 -13554.817 275.81817 275.81817 31933.643 31933.643 405.83922 405.83922 6000 -13481.721 -13481.721 -13559.922 -13559.922 302.64433 302.64433 31903.71 31903.71 2044.7616 2044.7616 Loop time of 152.024 on 1 procs for 1000 steps with 2000 atoms Performance: 0.568 ns/day, 42.229 hours/ns, 6.578 timesteps/s 91.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 151.9 | 151.9 | 151.9 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026399 | 0.026399 | 0.026399 | 0.0 | 0.02 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.087937 | 0.087937 | 0.087937 | 0.0 | 0.06 Other | | 0.01189 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4444 ave 4444 max 4444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135045 ave 135045 max 135045 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270090 ave 270090 max 270090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270090 Ave neighs/atom = 135.045 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.183639524402, Press = 25.7647873129306 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13481.721 -13481.721 -13559.922 -13559.922 302.64433 302.64433 31903.71 31903.71 2044.7616 2044.7616 7000 -13481.667 -13481.667 -13564.457 -13564.457 320.40264 320.40264 31961.631 31961.631 -2696.2009 -2696.2009 Loop time of 152.858 on 1 procs for 1000 steps with 2000 atoms Performance: 0.565 ns/day, 42.461 hours/ns, 6.542 timesteps/s 91.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 152.73 | 152.73 | 152.73 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026789 | 0.026789 | 0.026789 | 0.0 | 0.02 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.088251 | 0.088251 | 0.088251 | 0.0 | 0.06 Other | | 0.01212 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4475 ave 4475 max 4475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135145 ave 135145 max 135145 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270290 ave 270290 max 270290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270290 Ave neighs/atom = 135.145 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 291.850773048532, Press = 17.5017615570131 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13481.667 -13481.667 -13564.457 -13564.457 320.40264 320.40264 31961.631 31961.631 -2696.2009 -2696.2009 8000 -13481.187 -13481.187 -13555.911 -13555.911 289.18765 289.18765 31899.167 31899.167 2463.9885 2463.9885 Loop time of 150.573 on 1 procs for 1000 steps with 2000 atoms Performance: 0.574 ns/day, 41.826 hours/ns, 6.641 timesteps/s 92.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 150.45 | 150.45 | 150.45 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026665 | 0.026665 | 0.026665 | 0.0 | 0.02 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.088285 | 0.088285 | 0.088285 | 0.0 | 0.06 Other | | 0.012 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4437 ave 4437 max 4437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135242 ave 135242 max 135242 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270484 ave 270484 max 270484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270484 Ave neighs/atom = 135.242 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.382451150237, Press = 16.553371443747 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13481.187 -13481.187 -13555.911 -13555.911 289.18765 289.18765 31899.167 31899.167 2463.9885 2463.9885 9000 -13482.443 -13482.443 -13558.981 -13558.981 296.20989 296.20989 31951.01 31951.01 -1694.4788 -1694.4788 Loop time of 154.725 on 1 procs for 1000 steps with 2000 atoms Performance: 0.558 ns/day, 42.979 hours/ns, 6.463 timesteps/s 89.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 154.58 | 154.58 | 154.58 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027294 | 0.027294 | 0.027294 | 0.0 | 0.02 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.10827 | 0.10827 | 0.10827 | 0.0 | 0.07 Other | | 0.01213 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135023 ave 135023 max 135023 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270046 ave 270046 max 270046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270046 Ave neighs/atom = 135.023 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.241904378882, Press = 1.03546992324806 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13482.443 -13482.443 -13558.981 -13558.981 296.20989 296.20989 31951.01 31951.01 -1694.4788 -1694.4788 10000 -13482.082 -13482.082 -13558.368 -13558.368 295.23625 295.23625 31956.313 31956.313 -2161.4091 -2161.4091 Loop time of 152.212 on 1 procs for 1000 steps with 2000 atoms Performance: 0.568 ns/day, 42.281 hours/ns, 6.570 timesteps/s 91.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 152.03 | 152.03 | 152.03 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067033 | 0.067033 | 0.067033 | 0.0 | 0.04 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.10818 | 0.10818 | 0.10818 | 0.0 | 0.07 Other | | 0.01201 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4496 ave 4496 max 4496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135112 ave 135112 max 135112 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270224 ave 270224 max 270224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270224 Ave neighs/atom = 135.112 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.395879938302, Press = 7.93654844668624 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13482.082 -13482.082 -13558.368 -13558.368 295.23625 295.23625 31956.313 31956.313 -2161.4091 -2161.4091 11000 -13482.188 -13482.188 -13554.311 -13554.311 279.12347 279.12347 31896.035 31896.035 2955.4218 2955.4218 Loop time of 153.417 on 1 procs for 1000 steps with 2000 atoms Performance: 0.563 ns/day, 42.616 hours/ns, 6.518 timesteps/s 90.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 153.29 | 153.29 | 153.29 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027263 | 0.027263 | 0.027263 | 0.0 | 0.02 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.087782 | 0.087782 | 0.087782 | 0.0 | 0.06 Other | | 0.01194 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4424 ave 4424 max 4424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135025 ave 135025 max 135025 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270050 ave 270050 max 270050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270050 Ave neighs/atom = 135.025 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.658527712349, Press = 12.9296303665479 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13482.188 -13482.188 -13554.311 -13554.311 279.12347 279.12347 31896.035 31896.035 2955.4218 2955.4218 12000 -13484.451 -13484.451 -13555.789 -13555.789 276.08665 276.08665 31923.061 31923.061 658.80594 658.80594 Loop time of 154.746 on 1 procs for 1000 steps with 2000 atoms Performance: 0.558 ns/day, 42.985 hours/ns, 6.462 timesteps/s 90.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 154.59 | 154.59 | 154.59 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047752 | 0.047752 | 0.047752 | 0.0 | 0.03 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.09271 | 0.09271 | 0.09271 | 0.0 | 0.06 Other | | 0.01219 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4526 ave 4526 max 4526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135025 ave 135025 max 135025 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270050 ave 270050 max 270050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270050 Ave neighs/atom = 135.025 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.694619906568, Press = 6.18386004152606 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13484.451 -13484.451 -13555.789 -13555.789 276.08665 276.08665 31923.061 31923.061 658.80594 658.80594 13000 -13482.957 -13482.957 -13555.373 -13555.373 280.25644 280.25644 31920.456 31920.456 987.8901 987.8901 Loop time of 163.955 on 1 procs for 1000 steps with 2000 atoms Performance: 0.527 ns/day, 45.543 hours/ns, 6.099 timesteps/s 90.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 163.8 | 163.8 | 163.8 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05148 | 0.05148 | 0.05148 | 0.0 | 0.03 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.091564 | 0.091564 | 0.091564 | 0.0 | 0.06 Other | | 0.01264 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4530 ave 4530 max 4530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134911 ave 134911 max 134911 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269822 ave 269822 max 269822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269822 Ave neighs/atom = 134.911 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.382407329359, Press = 5.47589158616203 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13482.957 -13482.957 -13555.373 -13555.373 280.25644 280.25644 31920.456 31920.456 987.8901 987.8901 14000 -13484.166 -13484.166 -13558.262 -13558.262 286.75746 286.75746 31935.545 31935.545 -470.85887 -470.85887 Loop time of 154.173 on 1 procs for 1000 steps with 2000 atoms Performance: 0.560 ns/day, 42.826 hours/ns, 6.486 timesteps/s 92.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 154.04 | 154.04 | 154.04 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027821 | 0.027821 | 0.027821 | 0.0 | 0.02 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.090806 | 0.090806 | 0.090806 | 0.0 | 0.06 Other | | 0.0126 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4450 ave 4450 max 4450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134982 ave 134982 max 134982 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269964 ave 269964 max 269964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269964 Ave neighs/atom = 134.982 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.475319304875, Press = 1.33773181634597 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13484.166 -13484.166 -13558.262 -13558.262 286.75746 286.75746 31935.545 31935.545 -470.85887 -470.85887 15000 -13482.584 -13482.584 -13556.102 -13556.102 284.52214 284.52214 31893.916 31893.916 2949.7079 2949.7079 Loop time of 156.447 on 1 procs for 1000 steps with 2000 atoms Performance: 0.552 ns/day, 43.458 hours/ns, 6.392 timesteps/s 91.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 156.29 | 156.29 | 156.29 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028725 | 0.028725 | 0.028725 | 0.0 | 0.02 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.111 | 0.111 | 0.111 | 0.0 | 0.07 Other | | 0.01242 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4532 ave 4532 max 4532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135165 ave 135165 max 135165 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270330 ave 270330 max 270330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270330 Ave neighs/atom = 135.165 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.294277292971, Press = 8.14927064077553 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13482.584 -13482.584 -13556.102 -13556.102 284.52214 284.52214 31893.916 31893.916 2949.7079 2949.7079 16000 -13483.148 -13483.148 -13556.862 -13556.862 285.28028 285.28028 31939.064 31939.064 -815.45514 -815.45514 Loop time of 153.348 on 1 procs for 1000 steps with 2000 atoms Performance: 0.563 ns/day, 42.597 hours/ns, 6.521 timesteps/s 93.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 153.22 | 153.22 | 153.22 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028188 | 0.028188 | 0.028188 | 0.0 | 0.02 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.090342 | 0.090342 | 0.090342 | 0.0 | 0.06 Other | | 0.01242 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135017 ave 135017 max 135017 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270034 ave 270034 max 270034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270034 Ave neighs/atom = 135.017 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.255997493648, Press = -4.49175704228913 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13483.148 -13483.148 -13556.862 -13556.862 285.28028 285.28028 31939.064 31939.064 -815.45514 -815.45514 17000 -13483.967 -13483.967 -13556.036 -13556.036 278.91327 278.91327 31930.879 31930.879 -182.654 -182.654 Loop time of 153.947 on 1 procs for 1000 steps with 2000 atoms Performance: 0.561 ns/day, 42.763 hours/ns, 6.496 timesteps/s 92.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 153.81 | 153.81 | 153.81 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028349 | 0.028349 | 0.028349 | 0.0 | 0.02 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.093117 | 0.093117 | 0.093117 | 0.0 | 0.06 Other | | 0.01269 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4496 ave 4496 max 4496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134895 ave 134895 max 134895 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269790 ave 269790 max 269790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269790 Ave neighs/atom = 134.895 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.062645057484, Press = 4.63127170019673 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13483.967 -13483.967 -13556.036 -13556.036 278.91327 278.91327 31930.879 31930.879 -182.654 -182.654 18000 -13483.866 -13483.866 -13561.449 -13561.449 300.25444 300.25444 31931.626 31931.626 -323.20421 -323.20421 Loop time of 155.466 on 1 procs for 1000 steps with 2000 atoms Performance: 0.556 ns/day, 43.185 hours/ns, 6.432 timesteps/s 92.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 155.31 | 155.31 | 155.31 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028113 | 0.028113 | 0.028113 | 0.0 | 0.02 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.11108 | 0.11108 | 0.11108 | 0.0 | 0.07 Other | | 0.01264 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4454 ave 4454 max 4454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134984 ave 134984 max 134984 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269968 ave 269968 max 269968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269968 Ave neighs/atom = 134.984 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.214076493414, Press = -0.681074000328315 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13483.866 -13483.866 -13561.449 -13561.449 300.25444 300.25444 31931.626 31931.626 -323.20421 -323.20421 19000 -13483.56 -13483.56 -13556.935 -13556.935 283.96991 283.96991 31950.112 31950.112 -1486.351 -1486.351 Loop time of 158.777 on 1 procs for 1000 steps with 2000 atoms Performance: 0.544 ns/day, 44.105 hours/ns, 6.298 timesteps/s 90.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 158.58 | 158.58 | 158.58 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028939 | 0.028939 | 0.028939 | 0.0 | 0.02 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.15105 | 0.15105 | 0.15105 | 0.0 | 0.10 Other | | 0.0125 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4529 ave 4529 max 4529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135051 ave 135051 max 135051 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270102 ave 270102 max 270102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270102 Ave neighs/atom = 135.051 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.268992911419, Press = 2.97123621737463 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13483.56 -13483.56 -13556.935 -13556.935 283.96991 283.96991 31950.112 31950.112 -1486.351 -1486.351 20000 -13484.306 -13484.306 -13558.435 -13558.435 286.88526 286.88526 31926.295 31926.295 -9.0494658 -9.0494658 Loop time of 160.363 on 1 procs for 1000 steps with 2000 atoms Performance: 0.539 ns/day, 44.545 hours/ns, 6.236 timesteps/s 89.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 160.23 | 160.23 | 160.23 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028274 | 0.028274 | 0.028274 | 0.0 | 0.02 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.092254 | 0.092254 | 0.092254 | 0.0 | 0.06 Other | | 0.01254 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4455 ave 4455 max 4455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134940 ave 134940 max 134940 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269880 ave 269880 max 269880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269880 Ave neighs/atom = 134.94 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.427861885904, Press = 5.0466309590029 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13484.306 -13484.306 -13558.435 -13558.435 286.88526 286.88526 31926.295 31926.295 -9.0494658 -9.0494658 21000 -13481.482 -13481.482 -13555.819 -13555.819 287.69227 287.69227 31922.569 31922.569 781.0265 781.0265 Loop time of 155.981 on 1 procs for 1000 steps with 2000 atoms Performance: 0.554 ns/day, 43.328 hours/ns, 6.411 timesteps/s 92.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 155.83 | 155.83 | 155.83 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049061 | 0.049061 | 0.049061 | 0.0 | 0.03 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.090739 | 0.090739 | 0.090739 | 0.0 | 0.06 Other | | 0.01285 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4472 ave 4472 max 4472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135122 ave 135122 max 135122 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270244 ave 270244 max 270244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270244 Ave neighs/atom = 135.122 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.638464256399, Press = 0.391212436390631 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13481.482 -13481.482 -13555.819 -13555.819 287.69227 287.69227 31922.569 31922.569 781.0265 781.0265 22000 -13483.483 -13483.483 -13558.421 -13558.421 290.01691 290.01691 31918.721 31918.721 783.81322 783.81322 Loop time of 157.304 on 1 procs for 1000 steps with 2000 atoms Performance: 0.549 ns/day, 43.696 hours/ns, 6.357 timesteps/s 91.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 157.13 | 157.13 | 157.13 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04849 | 0.04849 | 0.04849 | 0.0 | 0.03 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.11366 | 0.11366 | 0.11366 | 0.0 | 0.07 Other | | 0.01269 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4494 ave 4494 max 4494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135009 ave 135009 max 135009 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270018 ave 270018 max 270018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270018 Ave neighs/atom = 135.009 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.687541246107, Press = 2.95052505585038 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13483.483 -13483.483 -13558.421 -13558.421 290.01691 290.01691 31918.721 31918.721 783.81322 783.81322 23000 -13480.934 -13480.934 -13557.74 -13557.74 297.24549 297.24549 31920.596 31920.596 891.27671 891.27671 Loop time of 156.677 on 1 procs for 1000 steps with 2000 atoms Performance: 0.551 ns/day, 43.521 hours/ns, 6.383 timesteps/s 92.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 156.52 | 156.52 | 156.52 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048985 | 0.048985 | 0.048985 | 0.0 | 0.03 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.092213 | 0.092213 | 0.092213 | 0.0 | 0.06 Other | | 0.01283 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4443 ave 4443 max 4443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135043 ave 135043 max 135043 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270086 ave 270086 max 270086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270086 Ave neighs/atom = 135.043 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.78257794473, Press = -2.92564055240238 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13480.934 -13480.934 -13557.74 -13557.74 297.24549 297.24549 31920.596 31920.596 891.27671 891.27671 24000 -13484.112 -13484.112 -13561.784 -13561.784 300.59883 300.59883 31951.715 31951.715 -1966.2154 -1966.2154 Loop time of 156.097 on 1 procs for 1000 steps with 2000 atoms Performance: 0.554 ns/day, 43.360 hours/ns, 6.406 timesteps/s 91.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 155.94 | 155.94 | 155.94 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048335 | 0.048335 | 0.048335 | 0.0 | 0.03 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.092592 | 0.092592 | 0.092592 | 0.0 | 0.06 Other | | 0.01266 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4504 ave 4504 max 4504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135133 ave 135133 max 135133 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270266 ave 270266 max 270266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270266 Ave neighs/atom = 135.133 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.748836823353, Press = 3.10504675581154 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13484.112 -13484.112 -13561.784 -13561.784 300.59883 300.59883 31951.715 31951.715 -1966.2154 -1966.2154 25000 -13482.487 -13482.487 -13556.806 -13556.806 287.62242 287.62242 31907.677 31907.677 1658.8528 1658.8528 Loop time of 155.104 on 1 procs for 1000 steps with 2000 atoms Performance: 0.557 ns/day, 43.084 hours/ns, 6.447 timesteps/s 92.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 154.97 | 154.97 | 154.97 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028337 | 0.028337 | 0.028337 | 0.0 | 0.02 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.091906 | 0.091906 | 0.091906 | 0.0 | 0.06 Other | | 0.01293 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135084 ave 135084 max 135084 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270168 ave 270168 max 270168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270168 Ave neighs/atom = 135.084 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.791341826285, Press = -0.256688362492197 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13482.487 -13482.487 -13556.806 -13556.806 287.62242 287.62242 31907.677 31907.677 1658.8528 1658.8528 26000 -13484.577 -13484.577 -13558.775 -13558.775 287.15246 287.15246 31943.888 31943.888 -1323.5988 -1323.5988 Loop time of 154.991 on 1 procs for 1000 steps with 2000 atoms Performance: 0.557 ns/day, 43.053 hours/ns, 6.452 timesteps/s 92.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 154.86 | 154.86 | 154.86 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028941 | 0.028941 | 0.028941 | 0.0 | 0.02 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.092733 | 0.092733 | 0.092733 | 0.0 | 0.06 Other | | 0.01262 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4494 ave 4494 max 4494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134962 ave 134962 max 134962 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269924 ave 269924 max 269924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269924 Ave neighs/atom = 134.962 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.770125282542, Press = 1.64867923834048 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13484.577 -13484.577 -13558.775 -13558.775 287.15246 287.15246 31943.888 31943.888 -1323.5988 -1323.5988 27000 -13481.257 -13481.257 -13561.709 -13561.709 311.35592 311.35592 31923.369 31923.369 300.63493 300.63493 Loop time of 159.714 on 1 procs for 1000 steps with 2000 atoms Performance: 0.541 ns/day, 44.365 hours/ns, 6.261 timesteps/s 90.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 159.58 | 159.58 | 159.58 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029318 | 0.029318 | 0.029318 | 0.0 | 0.02 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.092386 | 0.092386 | 0.092386 | 0.0 | 0.06 Other | | 0.01299 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4428 ave 4428 max 4428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135069 ave 135069 max 135069 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270138 ave 270138 max 270138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270138 Ave neighs/atom = 135.069 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.76006349592, Press = 1.8018717595239 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13481.257 -13481.257 -13561.709 -13561.709 311.35592 311.35592 31923.369 31923.369 300.63493 300.63493 28000 -13480.061 -13480.061 -13556.019 -13556.019 293.96503 293.96503 31956.895 31956.895 -1739.3306 -1739.3306 Loop time of 157.795 on 1 procs for 1000 steps with 2000 atoms Performance: 0.548 ns/day, 43.832 hours/ns, 6.337 timesteps/s 91.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 157.63 | 157.63 | 157.63 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028891 | 0.028891 | 0.028891 | 0.0 | 0.02 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.11198 | 0.11198 | 0.11198 | 0.0 | 0.07 Other | | 0.02587 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4474 ave 4474 max 4474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135217 ave 135217 max 135217 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270434 ave 270434 max 270434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270434 Ave neighs/atom = 135.217 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.785274511311, Press = 0.8800344097668 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13480.061 -13480.061 -13556.019 -13556.019 293.96503 293.96503 31956.895 31956.895 -1739.3306 -1739.3306 29000 -13484.429 -13484.429 -13557.47 -13557.47 282.67521 282.67521 31902.02 31902.02 1957.3788 1957.3788 Loop time of 157.951 on 1 procs for 1000 steps with 2000 atoms Performance: 0.547 ns/day, 43.875 hours/ns, 6.331 timesteps/s 92.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 157.82 | 157.82 | 157.82 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028682 | 0.028682 | 0.028682 | 0.0 | 0.02 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.092217 | 0.092217 | 0.092217 | 0.0 | 0.06 Other | | 0.01286 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4410 ave 4410 max 4410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134958 ave 134958 max 134958 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269916 ave 269916 max 269916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269916 Ave neighs/atom = 134.958 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.749886595559, Press = 2.41908215669421 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13484.429 -13484.429 -13557.47 -13557.47 282.67521 282.67521 31902.02 31902.02 1957.3788 1957.3788 30000 -13482.847 -13482.847 -13558.74 -13558.74 293.71368 293.71368 31951.109 31951.109 -1648.1706 -1648.1706 Loop time of 156.459 on 1 procs for 1000 steps with 2000 atoms Performance: 0.552 ns/day, 43.461 hours/ns, 6.391 timesteps/s 92.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 156.32 | 156.32 | 156.32 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030947 | 0.030947 | 0.030947 | 0.0 | 0.02 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.093546 | 0.093546 | 0.093546 | 0.0 | 0.06 Other | | 0.01276 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4455 ave 4455 max 4455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135056 ave 135056 max 135056 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270112 ave 270112 max 270112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270112 Ave neighs/atom = 135.056 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.724737321552, Press = -0.0396042268126074 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13482.847 -13482.847 -13558.74 -13558.74 293.71368 293.71368 31951.109 31951.109 -1648.1706 -1648.1706 31000 -13480.523 -13480.523 -13558.58 -13558.58 302.08555 302.08555 31898.72 31898.72 2264.2561 2264.2561 Loop time of 157.541 on 1 procs for 1000 steps with 2000 atoms Performance: 0.548 ns/day, 43.762 hours/ns, 6.348 timesteps/s 90.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 157.39 | 157.39 | 157.39 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02844 | 0.02844 | 0.02844 | 0.0 | 0.02 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.11294 | 0.11294 | 0.11294 | 0.0 | 0.07 Other | | 0.01269 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4409 ave 4409 max 4409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135047 ave 135047 max 135047 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270094 ave 270094 max 270094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270094 Ave neighs/atom = 135.047 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.674390502195, Press = 3.17856963506209 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13480.523 -13480.523 -13558.58 -13558.58 302.08555 302.08555 31898.72 31898.72 2264.2561 2264.2561 32000 -13483.127 -13483.127 -13556.454 -13556.454 283.78238 283.78238 31939.973 31939.973 -662.58206 -662.58206 Loop time of 156.386 on 1 procs for 1000 steps with 2000 atoms Performance: 0.552 ns/day, 43.441 hours/ns, 6.394 timesteps/s 91.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 156.25 | 156.25 | 156.25 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027955 | 0.027955 | 0.027955 | 0.0 | 0.02 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.090541 | 0.090541 | 0.090541 | 0.0 | 0.06 Other | | 0.01243 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4446 ave 4446 max 4446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135179 ave 135179 max 135179 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270358 ave 270358 max 270358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270358 Ave neighs/atom = 135.179 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.711670565587, Press = -1.19084610368021 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13483.127 -13483.127 -13556.454 -13556.454 283.78238 283.78238 31939.973 31939.973 -662.58206 -662.58206 33000 -13481.199 -13481.199 -13558.239 -13558.239 298.15351 298.15351 31931.675 31931.675 -34.743696 -34.743696 Loop time of 154.963 on 1 procs for 1000 steps with 2000 atoms Performance: 0.558 ns/day, 43.045 hours/ns, 6.453 timesteps/s 92.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 154.83 | 154.83 | 154.83 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02787 | 0.02787 | 0.02787 | 0.0 | 0.02 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.090825 | 0.090825 | 0.090825 | 0.0 | 0.06 Other | | 0.01345 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4436 ave 4436 max 4436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135012 ave 135012 max 135012 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270024 ave 270024 max 270024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270024 Ave neighs/atom = 135.012 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.811854308556, Press = 2.01660481724512 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13481.199 -13481.199 -13558.239 -13558.239 298.15351 298.15351 31931.675 31931.675 -34.743696 -34.743696 34000 -13480.809 -13480.809 -13557.892 -13557.892 298.32101 298.32101 31929.259 31929.259 58.171153 58.171153 Loop time of 154.539 on 1 procs for 1000 steps with 2000 atoms Performance: 0.559 ns/day, 42.927 hours/ns, 6.471 timesteps/s 92.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 154.37 | 154.37 | 154.37 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027886 | 0.027886 | 0.027886 | 0.0 | 0.02 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.13161 | 0.13161 | 0.13161 | 0.0 | 0.09 Other | | 0.01267 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4426 ave 4426 max 4426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135112 ave 135112 max 135112 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270224 ave 270224 max 270224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270224 Ave neighs/atom = 135.112 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.79309460143, Press = 0.516829039603974 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13480.809 -13480.809 -13557.892 -13557.892 298.32101 298.32101 31929.259 31929.259 58.171153 58.171153 35000 -13485.392 -13485.392 -13559.297 -13559.297 286.02016 286.02016 31940.4 31940.4 -946.14858 -946.14858 Loop time of 155.446 on 1 procs for 1000 steps with 2000 atoms Performance: 0.556 ns/day, 43.179 hours/ns, 6.433 timesteps/s 92.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 155.31 | 155.31 | 155.31 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029726 | 0.029726 | 0.029726 | 0.0 | 0.02 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.091672 | 0.091672 | 0.091672 | 0.0 | 0.06 Other | | 0.01261 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4475 ave 4475 max 4475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135094 ave 135094 max 135094 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270188 ave 270188 max 270188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270188 Ave neighs/atom = 135.094 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.788382828988, Press = 2.33465349808777 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13485.392 -13485.392 -13559.297 -13559.297 286.02016 286.02016 31940.4 31940.4 -946.14858 -946.14858 36000 -13480.693 -13480.693 -13558.436 -13558.436 300.87272 300.87272 31909.569 31909.569 1517.6994 1517.6994 Loop time of 156.294 on 1 procs for 1000 steps with 2000 atoms Performance: 0.553 ns/day, 43.415 hours/ns, 6.398 timesteps/s 91.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 156.12 | 156.12 | 156.12 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027854 | 0.027854 | 0.027854 | 0.0 | 0.02 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.13024 | 0.13024 | 0.13024 | 0.0 | 0.08 Other | | 0.01241 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4370 ave 4370 max 4370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135101 ave 135101 max 135101 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270202 ave 270202 max 270202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270202 Ave neighs/atom = 135.101 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.742849811686, Press = -0.879352197446786 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13480.693 -13480.693 -13558.436 -13558.436 300.87272 300.87272 31909.569 31909.569 1517.6994 1517.6994 37000 -13482.726 -13482.726 -13559.067 -13559.067 295.45 295.45 31959.003 31959.003 -2339.5913 -2339.5913 Loop time of 158.179 on 1 procs for 1000 steps with 2000 atoms Performance: 0.546 ns/day, 43.939 hours/ns, 6.322 timesteps/s 90.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 158.02 | 158.02 | 158.02 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049118 | 0.049118 | 0.049118 | 0.0 | 0.03 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.093263 | 0.093263 | 0.093263 | 0.0 | 0.06 Other | | 0.01306 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4438 ave 4438 max 4438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135200 ave 135200 max 135200 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270400 ave 270400 max 270400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270400 Ave neighs/atom = 135.2 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.76270809496, Press = 2.22347150771501 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13482.726 -13482.726 -13559.067 -13559.067 295.45 295.45 31959.003 31959.003 -2339.5913 -2339.5913 38000 -13481.852 -13481.852 -13558.249 -13558.249 295.66429 295.66429 31909.673 31909.673 1600.0782 1600.0782 Loop time of 154.953 on 1 procs for 1000 steps with 2000 atoms Performance: 0.558 ns/day, 43.043 hours/ns, 6.454 timesteps/s 92.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 154.82 | 154.82 | 154.82 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027626 | 0.027626 | 0.027626 | 0.0 | 0.02 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.092117 | 0.092117 | 0.092117 | 0.0 | 0.06 Other | | 0.01279 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4374 ave 4374 max 4374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135108 ave 135108 max 135108 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270216 ave 270216 max 270216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270216 Ave neighs/atom = 135.108 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.76875054222, Press = 0.261782048658003 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13481.852 -13481.852 -13558.249 -13558.249 295.66429 295.66429 31909.673 31909.673 1600.0782 1600.0782 39000 -13485.179 -13485.179 -13558.848 -13558.848 285.10987 285.10987 31946.741 31946.741 -1422.4117 -1422.4117 Loop time of 155.341 on 1 procs for 1000 steps with 2000 atoms Performance: 0.556 ns/day, 43.150 hours/ns, 6.437 timesteps/s 93.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 155.21 | 155.21 | 155.21 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028284 | 0.028284 | 0.028284 | 0.0 | 0.02 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.092797 | 0.092797 | 0.092797 | 0.0 | 0.06 Other | | 0.01281 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4437 ave 4437 max 4437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135143 ave 135143 max 135143 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270286 ave 270286 max 270286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270286 Ave neighs/atom = 135.143 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.767816919011, Press = 1.27772578522912 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13485.179 -13485.179 -13558.848 -13558.848 285.10987 285.10987 31946.741 31946.741 -1422.4117 -1422.4117 40000 -13481.867 -13481.867 -13558.028 -13558.028 294.74902 294.74902 31925.11 31925.11 320.83481 320.83481 Loop time of 153.224 on 1 procs for 1000 steps with 2000 atoms Performance: 0.564 ns/day, 42.562 hours/ns, 6.526 timesteps/s 93.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 153.07 | 153.07 | 153.07 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048403 | 0.048403 | 0.048403 | 0.0 | 0.03 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.092444 | 0.092444 | 0.092444 | 0.0 | 0.06 Other | | 0.01337 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4425 ave 4425 max 4425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134997 ave 134997 max 134997 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269994 ave 269994 max 269994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269994 Ave neighs/atom = 134.997 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.756006428339, Press = 0.496318973425594 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13481.867 -13481.867 -13558.028 -13558.028 294.74902 294.74902 31925.11 31925.11 320.83481 320.83481 41000 -13482.536 -13482.536 -13558.53 -13558.53 294.10306 294.10306 31921.506 31921.506 629.66861 629.66861 Loop time of 154.299 on 1 procs for 1000 steps with 2000 atoms Performance: 0.560 ns/day, 42.861 hours/ns, 6.481 timesteps/s 92.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 154.15 | 154.15 | 154.15 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048292 | 0.048292 | 0.048292 | 0.0 | 0.03 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.090901 | 0.090901 | 0.090901 | 0.0 | 0.06 Other | | 0.01331 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4471 ave 4471 max 4471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135119 ave 135119 max 135119 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270238 ave 270238 max 270238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270238 Ave neighs/atom = 135.119 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.738022224801, Press = 1.04542673301068 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13482.536 -13482.536 -13558.53 -13558.53 294.10306 294.10306 31921.506 31921.506 629.66861 629.66861 42000 -13484.822 -13484.822 -13558.972 -13558.972 286.9687 286.9687 31922.157 31922.157 564.21648 564.21648 Loop time of 156.239 on 1 procs for 1000 steps with 2000 atoms Performance: 0.553 ns/day, 43.400 hours/ns, 6.400 timesteps/s 91.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 156.09 | 156.09 | 156.09 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027532 | 0.027532 | 0.027532 | 0.0 | 0.02 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1051 | 0.1051 | 0.1051 | 0.0 | 0.07 Other | | 0.01276 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4381 ave 4381 max 4381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135162 ave 135162 max 135162 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270324 ave 270324 max 270324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270324 Ave neighs/atom = 135.162 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.725511024231, Press = 0.573576680551938 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13484.822 -13484.822 -13558.972 -13558.972 286.9687 286.9687 31922.157 31922.157 564.21648 564.21648 43000 -13480.94 -13480.94 -13557.454 -13557.454 296.11821 296.11821 31948.672 31948.672 -1292.3381 -1292.3381 Loop time of 153.173 on 1 procs for 1000 steps with 2000 atoms Performance: 0.564 ns/day, 42.548 hours/ns, 6.529 timesteps/s 93.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 153.04 | 153.04 | 153.04 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029562 | 0.029562 | 0.029562 | 0.0 | 0.02 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.090601 | 0.090601 | 0.090601 | 0.0 | 0.06 Other | | 0.0136 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4409 ave 4409 max 4409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135102 ave 135102 max 135102 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270204 ave 270204 max 270204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270204 Ave neighs/atom = 135.102 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.656486462946, Press = 0.132158149159069 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13480.94 -13480.94 -13557.454 -13557.454 296.11821 296.11821 31948.672 31948.672 -1292.3381 -1292.3381 44000 -13482.791 -13482.791 -13558.538 -13558.538 293.14949 293.14949 31916.227 31916.227 1093.8915 1093.8915 Loop time of 144.097 on 1 procs for 1000 steps with 2000 atoms Performance: 0.600 ns/day, 40.027 hours/ns, 6.940 timesteps/s 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 143.96 | 143.96 | 143.96 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028874 | 0.028874 | 0.028874 | 0.0 | 0.02 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.091046 | 0.091046 | 0.091046 | 0.0 | 0.06 Other | | 0.01286 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4446 ave 4446 max 4446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135023 ave 135023 max 135023 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270046 ave 270046 max 270046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270046 Ave neighs/atom = 135.023 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.679129516767, Press = 1.00547359257263 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13482.791 -13482.791 -13558.538 -13558.538 293.14949 293.14949 31916.227 31916.227 1093.8915 1093.8915 45000 -13481.561 -13481.561 -13556.796 -13556.796 291.16888 291.16888 31945.098 31945.098 -890.86559 -890.86559 Loop time of 142.981 on 1 procs for 1000 steps with 2000 atoms Performance: 0.604 ns/day, 39.717 hours/ns, 6.994 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 142.85 | 142.85 | 142.85 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027834 | 0.027834 | 0.027834 | 0.0 | 0.02 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.091812 | 0.091812 | 0.091812 | 0.0 | 0.06 Other | | 0.01249 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4401 ave 4401 max 4401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135133 ave 135133 max 135133 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270266 ave 270266 max 270266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270266 Ave neighs/atom = 135.133 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.765708314966, Press = 0.490975511183246 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13481.561 -13481.561 -13556.796 -13556.796 291.16888 291.16888 31945.098 31945.098 -890.86559 -890.86559 46000 -13479.997 -13479.997 -13557.135 -13557.135 298.53256 298.53256 31902.421 31902.421 2185.6658 2185.6658 Loop time of 142.851 on 1 procs for 1000 steps with 2000 atoms Performance: 0.605 ns/day, 39.681 hours/ns, 7.000 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 142.72 | 142.72 | 142.72 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028275 | 0.028275 | 0.028275 | 0.0 | 0.02 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.091772 | 0.091772 | 0.091772 | 0.0 | 0.06 Other | | 0.01307 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4454 ave 4454 max 4454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134962 ave 134962 max 134962 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269924 ave 269924 max 269924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269924 Ave neighs/atom = 134.962 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.798118258323, Press = 1.48254078639784 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13479.997 -13479.997 -13557.135 -13557.135 298.53256 298.53256 31902.421 31902.421 2185.6658 2185.6658 47000 -13484.069 -13484.069 -13557.5 -13557.5 284.18242 284.18242 31954.656 31954.656 -1957.9671 -1957.9671 Loop time of 142.512 on 1 procs for 1000 steps with 2000 atoms Performance: 0.606 ns/day, 39.587 hours/ns, 7.017 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 142.38 | 142.38 | 142.38 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029024 | 0.029024 | 0.029024 | 0.0 | 0.02 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.09151 | 0.09151 | 0.09151 | 0.0 | 0.06 Other | | 0.01291 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4433 ave 4433 max 4433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135092 ave 135092 max 135092 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270184 ave 270184 max 270184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270184 Ave neighs/atom = 135.092 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.768383904866, Press = -0.552772270115198 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13484.069 -13484.069 -13557.5 -13557.5 284.18242 284.18242 31954.656 31954.656 -1957.9671 -1957.9671 48000 -13483.787 -13483.787 -13557.138 -13557.138 283.8773 283.8773 31904.631 31904.631 2079.1645 2079.1645 Loop time of 142.962 on 1 procs for 1000 steps with 2000 atoms Performance: 0.604 ns/day, 39.712 hours/ns, 6.995 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 142.83 | 142.83 | 142.83 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028258 | 0.028258 | 0.028258 | 0.0 | 0.02 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.091773 | 0.091773 | 0.091773 | 0.0 | 0.06 Other | | 0.01289 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134996 ave 134996 max 134996 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269992 ave 269992 max 269992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269992 Ave neighs/atom = 134.996 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.75621299115, Press = 1.322865637046 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13483.787 -13483.787 -13557.138 -13557.138 283.8773 283.8773 31904.631 31904.631 2079.1645 2079.1645 49000 -13482.475 -13482.475 -13558.618 -13558.618 294.68218 294.68218 31945.696 31945.696 -1284.66 -1284.66 Loop time of 143.197 on 1 procs for 1000 steps with 2000 atoms Performance: 0.603 ns/day, 39.777 hours/ns, 6.983 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 143.06 | 143.06 | 143.06 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028133 | 0.028133 | 0.028133 | 0.0 | 0.02 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.091161 | 0.091161 | 0.091161 | 0.0 | 0.06 Other | | 0.013 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4443 ave 4443 max 4443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135123 ave 135123 max 135123 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270246 ave 270246 max 270246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270246 Ave neighs/atom = 135.123 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.70968092234, Press = 0.096986667828031 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -13482.475 -13482.475 -13558.618 -13558.618 294.68218 294.68218 31945.696 31945.696 -1284.66 -1284.66 50000 -13484.66 -13484.66 -13559.717 -13559.717 290.47514 290.47514 31931.025 31931.025 -313.81709 -313.81709 Loop time of 143.623 on 1 procs for 1000 steps with 2000 atoms Performance: 0.602 ns/day, 39.895 hours/ns, 6.963 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 143.49 | 143.49 | 143.49 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027998 | 0.027998 | 0.027998 | 0.0 | 0.02 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.091174 | 0.091174 | 0.091174 | 0.0 | 0.06 Other | | 0.013 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4430 ave 4430 max 4430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135023 ave 135023 max 135023 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270046 ave 270046 max 270046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270046 Ave neighs/atom = 135.023 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.703776734824, Press = 0.826501110546417 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -13484.66 -13484.66 -13559.717 -13559.717 290.47514 290.47514 31931.025 31931.025 -313.81709 -313.81709 51000 -13481.485 -13481.485 -13558.63 -13558.63 298.55974 298.55974 31921.593 31921.593 576.29497 576.29497 Loop time of 144.623 on 1 procs for 1000 steps with 2000 atoms Performance: 0.597 ns/day, 40.173 hours/ns, 6.915 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 144.49 | 144.49 | 144.49 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028474 | 0.028474 | 0.028474 | 0.0 | 0.02 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.091557 | 0.091557 | 0.091557 | 0.0 | 0.06 Other | | 0.01304 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4461 ave 4461 max 4461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135157 ave 135157 max 135157 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270314 ave 270314 max 270314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270314 Ave neighs/atom = 135.157 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.652211478237, Press = 0.338301871730923 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -13481.485 -13481.485 -13558.63 -13558.63 298.55974 298.55974 31921.593 31921.593 576.29497 576.29497 52000 -13483.032 -13483.032 -13557.846 -13557.846 289.53572 289.53572 31936.8 31936.8 -551.07504 -551.07504 Loop time of 143.262 on 1 procs for 1000 steps with 2000 atoms Performance: 0.603 ns/day, 39.795 hours/ns, 6.980 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 143.13 | 143.13 | 143.13 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028679 | 0.028679 | 0.028679 | 0.0 | 0.02 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.090792 | 0.090792 | 0.090792 | 0.0 | 0.06 Other | | 0.0141 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4488 ave 4488 max 4488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135104 ave 135104 max 135104 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270208 ave 270208 max 270208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270208 Ave neighs/atom = 135.104 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.655476758818, Press = 0.408348568502506 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -13483.032 -13483.032 -13557.846 -13557.846 289.53572 289.53572 31936.8 31936.8 -551.07504 -551.07504 53000 -13485.321 -13485.321 -13559.691 -13559.691 287.82042 287.82042 31925.445 31925.445 232.11511 232.11511 Loop time of 143.944 on 1 procs for 1000 steps with 2000 atoms Performance: 0.600 ns/day, 39.985 hours/ns, 6.947 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 143.81 | 143.81 | 143.81 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028723 | 0.028723 | 0.028723 | 0.0 | 0.02 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.091223 | 0.091223 | 0.091223 | 0.0 | 0.06 Other | | 0.01333 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4454 ave 4454 max 4454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135023 ave 135023 max 135023 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270046 ave 270046 max 270046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270046 Ave neighs/atom = 135.023 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.668083271173, Press = 0.884683390998543 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -13485.321 -13485.321 -13559.691 -13559.691 287.82042 287.82042 31925.445 31925.445 232.11511 232.11511 54000 -13481.686 -13481.686 -13556.777 -13556.777 290.61016 290.61016 31926.95 31926.95 349.89119 349.89119 Loop time of 143.163 on 1 procs for 1000 steps with 2000 atoms Performance: 0.604 ns/day, 39.767 hours/ns, 6.985 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 143.03 | 143.03 | 143.03 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029815 | 0.029815 | 0.029815 | 0.0 | 0.02 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.091067 | 0.091067 | 0.091067 | 0.0 | 0.06 Other | | 0.01283 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4446 ave 4446 max 4446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135091 ave 135091 max 135091 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270182 ave 270182 max 270182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270182 Ave neighs/atom = 135.091 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.650484914704, Press = -0.724915378331178 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -13481.686 -13481.686 -13556.777 -13556.777 290.61016 290.61016 31926.95 31926.95 349.89119 349.89119 55000 -13484.511 -13484.511 -13557.857 -13557.857 283.85675 283.85675 31945.178 31945.178 -1247.2186 -1247.2186 Loop time of 144.386 on 1 procs for 1000 steps with 2000 atoms Performance: 0.598 ns/day, 40.107 hours/ns, 6.926 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 144.25 | 144.25 | 144.25 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029622 | 0.029622 | 0.029622 | 0.0 | 0.02 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.092307 | 0.092307 | 0.092307 | 0.0 | 0.06 Other | | 0.01302 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4487 ave 4487 max 4487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135041 ave 135041 max 135041 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270082 ave 270082 max 270082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270082 Ave neighs/atom = 135.041 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.60951492883, Press = 1.33100206364273 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -13484.511 -13484.511 -13557.857 -13557.857 283.85675 283.85675 31945.178 31945.178 -1247.2186 -1247.2186 56000 -13481.304 -13481.304 -13556.829 -13556.829 292.28616 292.28616 31905.273 31905.273 1977.4664 1977.4664 Loop time of 142.972 on 1 procs for 1000 steps with 2000 atoms Performance: 0.604 ns/day, 39.715 hours/ns, 6.994 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 142.84 | 142.84 | 142.84 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028553 | 0.028553 | 0.028553 | 0.0 | 0.02 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.091568 | 0.091568 | 0.091568 | 0.0 | 0.06 Other | | 0.01285 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4446 ave 4446 max 4446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135048 ave 135048 max 135048 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270096 ave 270096 max 270096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270096 Ave neighs/atom = 135.048 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.618056720607, Press = -0.370101780615215 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -13481.304 -13481.304 -13556.829 -13556.829 292.28616 292.28616 31905.273 31905.273 1977.4664 1977.4664 57000 -13482.417 -13482.417 -13559.927 -13559.927 299.97342 299.97342 31947.727 31947.727 -1577.158 -1577.158 Loop time of 143.045 on 1 procs for 1000 steps with 2000 atoms Performance: 0.604 ns/day, 39.735 hours/ns, 6.991 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 142.91 | 142.91 | 142.91 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028924 | 0.028924 | 0.028924 | 0.0 | 0.02 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.092277 | 0.092277 | 0.092277 | 0.0 | 0.06 Other | | 0.01291 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4494 ave 4494 max 4494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135047 ave 135047 max 135047 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270094 ave 270094 max 270094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270094 Ave neighs/atom = 135.047 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.571535969371, Press = 0.65742205138682 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -13482.417 -13482.417 -13559.927 -13559.927 299.97342 299.97342 31947.727 31947.727 -1577.158 -1577.158 58000 -13482.796 -13482.796 -13558.912 -13558.912 294.57651 294.57651 31927.977 31927.977 0.98765685 0.98765685 Loop time of 142.648 on 1 procs for 1000 steps with 2000 atoms Performance: 0.606 ns/day, 39.625 hours/ns, 7.010 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 142.52 | 142.52 | 142.52 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027984 | 0.027984 | 0.027984 | 0.0 | 0.02 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.090931 | 0.090931 | 0.090931 | 0.0 | 0.06 Other | | 0.01277 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4480 ave 4480 max 4480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135066 ave 135066 max 135066 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270132 ave 270132 max 270132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270132 Ave neighs/atom = 135.066 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.562302379562, Press = 0.293810638797332 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -13482.796 -13482.796 -13558.912 -13558.912 294.57651 294.57651 31927.977 31927.977 0.98765685 0.98765685 59000 -13480.818 -13480.818 -13557.308 -13557.308 296.02635 296.02635 31931.974 31931.974 -87.388036 -87.388036 Loop time of 142.913 on 1 procs for 1000 steps with 2000 atoms Performance: 0.605 ns/day, 39.698 hours/ns, 6.997 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 142.78 | 142.78 | 142.78 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028811 | 0.028811 | 0.028811 | 0.0 | 0.02 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.091512 | 0.091512 | 0.091512 | 0.0 | 0.06 Other | | 0.01273 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4492 ave 4492 max 4492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135148 ave 135148 max 135148 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270296 ave 270296 max 270296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270296 Ave neighs/atom = 135.148 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.575679004859, Press = 0.456357445468817 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -13480.818 -13480.818 -13557.308 -13557.308 296.02635 296.02635 31931.974 31931.974 -87.388036 -87.388036 60000 -13484.629 -13484.629 -13557.694 -13557.694 282.76616 282.76616 31910.372 31910.372 1571.8743 1571.8743 Loop time of 144.051 on 1 procs for 1000 steps with 2000 atoms Performance: 0.600 ns/day, 40.014 hours/ns, 6.942 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 143.92 | 143.92 | 143.92 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029194 | 0.029194 | 0.029194 | 0.0 | 0.02 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.091632 | 0.091632 | 0.091632 | 0.0 | 0.06 Other | | 0.01292 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4511 ave 4511 max 4511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135039 ave 135039 max 135039 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270078 ave 270078 max 270078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270078 Ave neighs/atom = 135.039 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.583525708208, Press = 0.661457892214819 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -13484.629 -13484.629 -13557.694 -13557.694 282.76616 282.76616 31910.372 31910.372 1571.8743 1571.8743 61000 -13480.468 -13480.468 -13557.354 -13557.354 297.5579 297.5579 31929.925 31929.925 61.440602 61.440602 Loop time of 142.869 on 1 procs for 1000 steps with 2000 atoms Performance: 0.605 ns/day, 39.686 hours/ns, 6.999 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 142.74 | 142.74 | 142.74 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028506 | 0.028506 | 0.028506 | 0.0 | 0.02 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.090375 | 0.090375 | 0.090375 | 0.0 | 0.06 Other | | 0.01283 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4513 ave 4513 max 4513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135149 ave 135149 max 135149 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270298 ave 270298 max 270298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270298 Ave neighs/atom = 135.149 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.584269051672, Press = -0.244932079946439 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -13480.468 -13480.468 -13557.354 -13557.354 297.5579 297.5579 31929.925 31929.925 61.440602 61.440602 62000 -13483.433 -13483.433 -13559.542 -13559.542 294.55156 294.55156 31947.987 31947.987 -1551.9795 -1551.9795 Loop time of 139.225 on 1 procs for 1000 steps with 2000 atoms Performance: 0.621 ns/day, 38.673 hours/ns, 7.183 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 139.1 | 139.1 | 139.1 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027297 | 0.027297 | 0.027297 | 0.0 | 0.02 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.087407 | 0.087407 | 0.087407 | 0.0 | 0.06 Other | | 0.01225 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4503 ave 4503 max 4503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135024 ave 135024 max 135024 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270048 ave 270048 max 270048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270048 Ave neighs/atom = 135.024 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.639949949864, Press = 0.460902240646986 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -13483.433 -13483.433 -13559.542 -13559.542 294.55156 294.55156 31947.987 31947.987 -1551.9795 -1551.9795 63000 -13480.903 -13480.903 -13556.546 -13556.546 292.747 292.747 31900.088 31900.088 2470.0919 2470.0919 Loop time of 139.009 on 1 procs for 1000 steps with 2000 atoms Performance: 0.622 ns/day, 38.614 hours/ns, 7.194 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 138.88 | 138.88 | 138.88 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027017 | 0.027017 | 0.027017 | 0.0 | 0.02 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.087835 | 0.087835 | 0.087835 | 0.0 | 0.06 Other | | 0.0119 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4477 ave 4477 max 4477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135054 ave 135054 max 135054 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270108 ave 270108 max 270108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270108 Ave neighs/atom = 135.054 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.663568852557, Press = 0.285329083366765 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -13480.903 -13480.903 -13556.546 -13556.546 292.747 292.747 31900.088 31900.088 2470.0919 2470.0919 64000 -13484.403 -13484.403 -13558.586 -13558.586 287.09699 287.09699 31962.017 31962.017 -2621.9867 -2621.9867 Loop time of 139.322 on 1 procs for 1000 steps with 2000 atoms Performance: 0.620 ns/day, 38.701 hours/ns, 7.178 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 139.2 | 139.2 | 139.2 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027188 | 0.027188 | 0.027188 | 0.0 | 0.02 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.086812 | 0.086812 | 0.086812 | 0.0 | 0.06 Other | | 0.01181 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4530 ave 4530 max 4530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135052 ave 135052 max 135052 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270104 ave 270104 max 270104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270104 Ave neighs/atom = 135.052 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.659815208548, Press = 0.280145848594905 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -13484.403 -13484.403 -13558.586 -13558.586 287.09699 287.09699 31962.017 31962.017 -2621.9867 -2621.9867 65000 -13482.394 -13482.394 -13558.935 -13558.935 296.22213 296.22213 31857.186 31857.186 5536.8941 5536.8941 Loop time of 139.314 on 1 procs for 1000 steps with 2000 atoms Performance: 0.620 ns/day, 38.698 hours/ns, 7.178 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 139.19 | 139.19 | 139.19 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027235 | 0.027235 | 0.027235 | 0.0 | 0.02 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.088253 | 0.088253 | 0.088253 | 0.0 | 0.06 Other | | 0.01199 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4501 ave 4501 max 4501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135017 ave 135017 max 135017 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270034 ave 270034 max 270034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270034 Ave neighs/atom = 135.017 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.649940108877, Press = 0.837128698953176 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -13482.394 -13482.394 -13558.935 -13558.935 296.22213 296.22213 31857.186 31857.186 5536.8941 5536.8941 66000 -13481.265 -13481.265 -13558.843 -13558.843 300.2374 300.2374 31976.54 31976.54 -3651.9645 -3651.9645 Loop time of 139.193 on 1 procs for 1000 steps with 2000 atoms Performance: 0.621 ns/day, 38.665 hours/ns, 7.184 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 139.07 | 139.07 | 139.07 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027211 | 0.027211 | 0.027211 | 0.0 | 0.02 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.087792 | 0.087792 | 0.087792 | 0.0 | 0.06 Other | | 0.01206 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4529 ave 4529 max 4529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135219 ave 135219 max 135219 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270438 ave 270438 max 270438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270438 Ave neighs/atom = 135.219 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.615783941063, Press = -0.134327018871702 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -13481.265 -13481.265 -13558.843 -13558.843 300.2374 300.2374 31976.54 31976.54 -3651.9645 -3651.9645 67000 -13481.524 -13481.524 -13557.818 -13557.818 295.26494 295.26494 31911.71 31911.71 1636.7687 1636.7687 Loop time of 139.244 on 1 procs for 1000 steps with 2000 atoms Performance: 0.620 ns/day, 38.679 hours/ns, 7.182 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 139.12 | 139.12 | 139.12 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026752 | 0.026752 | 0.026752 | 0.0 | 0.02 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.088517 | 0.088517 | 0.088517 | 0.0 | 0.06 Other | | 0.01212 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4422 ave 4422 max 4422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134937 ave 134937 max 134937 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269874 ave 269874 max 269874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269874 Ave neighs/atom = 134.937 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.621840526974, Press = 0.82335048289459 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -13481.524 -13481.524 -13557.818 -13557.818 295.26494 295.26494 31911.71 31911.71 1636.7687 1636.7687 68000 -13482.475 -13482.475 -13557.97 -13557.97 292.17109 292.17109 31941.439 31941.439 -924.03554 -924.03554 Loop time of 139.391 on 1 procs for 1000 steps with 2000 atoms Performance: 0.620 ns/day, 38.720 hours/ns, 7.174 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 139.26 | 139.26 | 139.26 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027526 | 0.027526 | 0.027526 | 0.0 | 0.02 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.087805 | 0.087805 | 0.087805 | 0.0 | 0.06 Other | | 0.01216 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4530 ave 4530 max 4530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135084 ave 135084 max 135084 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270168 ave 270168 max 270168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270168 Ave neighs/atom = 135.084 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.606848649449, Press = -0.210769022930673 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -13482.475 -13482.475 -13557.97 -13557.97 292.17109 292.17109 31941.439 31941.439 -924.03554 -924.03554 69000 -13483.769 -13483.769 -13557.751 -13557.751 286.31768 286.31768 31933.005 31933.005 -339.00388 -339.00388 Loop time of 138.926 on 1 procs for 1000 steps with 2000 atoms Performance: 0.622 ns/day, 38.591 hours/ns, 7.198 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 138.8 | 138.8 | 138.8 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027559 | 0.027559 | 0.027559 | 0.0 | 0.02 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.087817 | 0.087817 | 0.087817 | 0.0 | 0.06 Other | | 0.01222 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4507 ave 4507 max 4507 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135050 ave 135050 max 135050 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270100 ave 270100 max 270100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270100 Ave neighs/atom = 135.05 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.622425224188, Press = 1.01030186247577 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -13483.769 -13483.769 -13557.751 -13557.751 286.31768 286.31768 31933.005 31933.005 -339.00388 -339.00388 70000 -13480.657 -13480.657 -13557.954 -13557.954 299.14572 299.14572 31926.482 31926.482 329.50444 329.50444 Loop time of 138.894 on 1 procs for 1000 steps with 2000 atoms Performance: 0.622 ns/day, 38.582 hours/ns, 7.200 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 138.77 | 138.77 | 138.77 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027274 | 0.027274 | 0.027274 | 0.0 | 0.02 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.087571 | 0.087571 | 0.087571 | 0.0 | 0.06 Other | | 0.01217 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135039 ave 135039 max 135039 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270078 ave 270078 max 270078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270078 Ave neighs/atom = 135.039 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.63143403977, Press = -0.0782601201837155 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -13480.657 -13480.657 -13557.954 -13557.954 299.14572 299.14572 31926.482 31926.482 329.50444 329.50444 71000 -13483.613 -13483.613 -13558.455 -13558.455 289.64404 289.64404 31940.241 31940.241 -871.86445 -871.86445 Loop time of 138.915 on 1 procs for 1000 steps with 2000 atoms Performance: 0.622 ns/day, 38.587 hours/ns, 7.199 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 138.79 | 138.79 | 138.79 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027631 | 0.027631 | 0.027631 | 0.0 | 0.02 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.088174 | 0.088174 | 0.088174 | 0.0 | 0.06 Other | | 0.01215 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4537 ave 4537 max 4537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135041 ave 135041 max 135041 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270082 ave 270082 max 270082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270082 Ave neighs/atom = 135.041 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.661872629985, Press = 1.01352052213175 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -13483.613 -13483.613 -13558.455 -13558.455 289.64404 289.64404 31940.241 31940.241 -871.86445 -871.86445 72000 -13479.709 -13479.709 -13557.439 -13557.439 300.82299 300.82299 31908.564 31908.564 1861.5214 1861.5214 Loop time of 139.224 on 1 procs for 1000 steps with 2000 atoms Performance: 0.621 ns/day, 38.673 hours/ns, 7.183 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 139.1 | 139.1 | 139.1 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027105 | 0.027105 | 0.027105 | 0.0 | 0.02 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.087556 | 0.087556 | 0.087556 | 0.0 | 0.06 Other | | 0.01208 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4498 ave 4498 max 4498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135120 ave 135120 max 135120 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270240 ave 270240 max 270240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270240 Ave neighs/atom = 135.12 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.702286126641, Press = -0.39738538562857 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -13479.709 -13479.709 -13557.439 -13557.439 300.82299 300.82299 31908.564 31908.564 1861.5214 1861.5214 73000 -13483.021 -13483.021 -13558.626 -13558.626 292.59757 292.59757 31950.737 31950.737 -1583.9427 -1583.9427 Loop time of 139.561 on 1 procs for 1000 steps with 2000 atoms Performance: 0.619 ns/day, 38.767 hours/ns, 7.165 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 139.43 | 139.43 | 139.43 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027297 | 0.027297 | 0.027297 | 0.0 | 0.02 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.087283 | 0.087283 | 0.087283 | 0.0 | 0.06 Other | | 0.01226 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4467 ave 4467 max 4467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135150 ave 135150 max 135150 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270300 ave 270300 max 270300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270300 Ave neighs/atom = 135.15 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.721958671752, Press = 1.22156592970246 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -13483.021 -13483.021 -13558.626 -13558.626 292.59757 292.59757 31950.737 31950.737 -1583.9427 -1583.9427 74000 -13481.35 -13481.35 -13557.643 -13557.643 295.26118 295.26118 31910.877 31910.877 1554.3592 1554.3592 Loop time of 138.599 on 1 procs for 1000 steps with 2000 atoms Performance: 0.623 ns/day, 38.500 hours/ns, 7.215 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 138.47 | 138.47 | 138.47 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026846 | 0.026846 | 0.026846 | 0.0 | 0.02 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.087123 | 0.087123 | 0.087123 | 0.0 | 0.06 Other | | 0.01191 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4454 ave 4454 max 4454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135025 ave 135025 max 135025 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270050 ave 270050 max 270050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270050 Ave neighs/atom = 135.025 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.767135118859, Press = -0.156511950596588 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -13481.35 -13481.35 -13557.643 -13557.643 295.26118 295.26118 31910.877 31910.877 1554.3592 1554.3592 75000 -13483.242 -13483.242 -13558.746 -13558.746 292.20498 292.20498 31938.596 31938.596 -707.02006 -707.02006 Loop time of 138.704 on 1 procs for 1000 steps with 2000 atoms Performance: 0.623 ns/day, 38.529 hours/ns, 7.210 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 138.57 | 138.57 | 138.57 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027751 | 0.027751 | 0.027751 | 0.0 | 0.02 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.089127 | 0.089127 | 0.089127 | 0.0 | 0.06 Other | | 0.0123 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4506 ave 4506 max 4506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135133 ave 135133 max 135133 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270266 ave 270266 max 270266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270266 Ave neighs/atom = 135.133 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.795062988903, Press = 0.428585223934475 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -13483.242 -13483.242 -13558.746 -13558.746 292.20498 292.20498 31938.596 31938.596 -707.02006 -707.02006 76000 -13481.59 -13481.59 -13556.921 -13556.921 291.53891 291.53891 31927.444 31927.444 374.80535 374.80535 Loop time of 138.659 on 1 procs for 1000 steps with 2000 atoms Performance: 0.623 ns/day, 38.516 hours/ns, 7.212 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 138.53 | 138.53 | 138.53 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026954 | 0.026954 | 0.026954 | 0.0 | 0.02 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.08794 | 0.08794 | 0.08794 | 0.0 | 0.06 Other | | 0.0121 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4453 ave 4453 max 4453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135071 ave 135071 max 135071 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270142 ave 270142 max 270142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270142 Ave neighs/atom = 135.071 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.802482596721, Press = 0.523869590000499 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -13481.59 -13481.59 -13556.921 -13556.921 291.53891 291.53891 31927.444 31927.444 374.80535 374.80535 77000 -13479.744 -13479.744 -13556.246 -13556.246 296.07152 296.07152 31938.278 31938.278 -362.19097 -362.19097 Loop time of 138.997 on 1 procs for 1000 steps with 2000 atoms Performance: 0.622 ns/day, 38.610 hours/ns, 7.194 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 138.87 | 138.87 | 138.87 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027302 | 0.027302 | 0.027302 | 0.0 | 0.02 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.00 Modify | 0.088403 | 0.088403 | 0.088403 | 0.0 | 0.06 Other | | 0.01219 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4473 ave 4473 max 4473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135062 ave 135062 max 135062 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270124 ave 270124 max 270124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270124 Ave neighs/atom = 135.062 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.819719174938, Press = 0.39852218930675 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -13479.744 -13479.744 -13556.246 -13556.246 296.07152 296.07152 31938.278 31938.278 -362.19097 -362.19097 78000 -13481.74 -13481.74 -13557.929 -13557.929 294.85638 294.85638 31906.255 31906.255 1866.7729 1866.7729 Loop time of 138.296 on 1 procs for 1000 steps with 2000 atoms Performance: 0.625 ns/day, 38.416 hours/ns, 7.231 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 138.17 | 138.17 | 138.17 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02728 | 0.02728 | 0.02728 | 0.0 | 0.02 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.087852 | 0.087852 | 0.087852 | 0.0 | 0.06 Other | | 0.01231 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4459 ave 4459 max 4459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135024 ave 135024 max 135024 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270048 ave 270048 max 270048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270048 Ave neighs/atom = 135.024 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.873963130857, Press = 0.20681510346571 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -13481.74 -13481.74 -13557.929 -13557.929 294.85638 294.85638 31906.255 31906.255 1866.7729 1866.7729 79000 -13480.535 -13480.535 -13555.18 -13555.18 288.88497 288.88497 31967.292 31967.292 -2483.3393 -2483.3393 Loop time of 138.766 on 1 procs for 1000 steps with 2000 atoms Performance: 0.623 ns/day, 38.546 hours/ns, 7.206 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 138.64 | 138.64 | 138.64 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02752 | 0.02752 | 0.02752 | 0.0 | 0.02 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.087804 | 0.087804 | 0.087804 | 0.0 | 0.06 Other | | 0.01218 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4545 ave 4545 max 4545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135120 ave 135120 max 135120 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270240 ave 270240 max 270240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270240 Ave neighs/atom = 135.12 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.881412725305, Press = 0.476045154127677 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -13480.535 -13480.535 -13555.18 -13555.18 288.88497 288.88497 31967.292 31967.292 -2483.3393 -2483.3393 80000 -13482.782 -13482.782 -13557.754 -13557.754 290.14909 290.14909 31883.055 31883.055 3651.038 3651.038 Loop time of 138.771 on 1 procs for 1000 steps with 2000 atoms Performance: 0.623 ns/day, 38.547 hours/ns, 7.206 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 138.64 | 138.64 | 138.64 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026757 | 0.026757 | 0.026757 | 0.0 | 0.02 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.088162 | 0.088162 | 0.088162 | 0.0 | 0.06 Other | | 0.01211 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4400 ave 4400 max 4400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134905 ave 134905 max 134905 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269810 ave 269810 max 269810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269810 Ave neighs/atom = 134.905 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.908553676075, Press = 0.416145683615008 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -13482.782 -13482.782 -13557.754 -13557.754 290.14909 290.14909 31883.055 31883.055 3651.038 3651.038 81000 -13482.739 -13482.739 -13559.035 -13559.035 295.27572 295.27572 31955.154 31955.154 -2061.199 -2061.199 Loop time of 139.119 on 1 procs for 1000 steps with 2000 atoms Performance: 0.621 ns/day, 38.644 hours/ns, 7.188 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 138.99 | 138.99 | 138.99 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027479 | 0.027479 | 0.027479 | 0.0 | 0.02 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.08912 | 0.08912 | 0.08912 | 0.0 | 0.06 Other | | 0.01236 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4492 ave 4492 max 4492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135175 ave 135175 max 135175 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270350 ave 270350 max 270350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270350 Ave neighs/atom = 135.175 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.929951589524, Press = 0.0669844166290488 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -13482.739 -13482.739 -13559.035 -13559.035 295.27572 295.27572 31955.154 31955.154 -2061.199 -2061.199 82000 -13483.79 -13483.79 -13559.296 -13559.296 292.21792 292.21792 31914.859 31914.859 1053.7133 1053.7133 Loop time of 138.879 on 1 procs for 1000 steps with 2000 atoms Performance: 0.622 ns/day, 38.577 hours/ns, 7.201 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 138.75 | 138.75 | 138.75 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027225 | 0.027225 | 0.027225 | 0.0 | 0.02 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.088135 | 0.088135 | 0.088135 | 0.0 | 0.06 Other | | 0.01217 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4459 ave 4459 max 4459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135099 ave 135099 max 135099 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270198 ave 270198 max 270198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270198 Ave neighs/atom = 135.099 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.961982790518, Press = 0.329347847604343 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -13483.79 -13483.79 -13559.296 -13559.296 292.21792 292.21792 31914.859 31914.859 1053.7133 1053.7133 83000 -13480.889 -13480.889 -13556.345 -13556.345 292.02467 292.02467 31939.571 31939.571 -352.16162 -352.16162 Loop time of 139.335 on 1 procs for 1000 steps with 2000 atoms Performance: 0.620 ns/day, 38.704 hours/ns, 7.177 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 139.21 | 139.21 | 139.21 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026832 | 0.026832 | 0.026832 | 0.0 | 0.02 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.090124 | 0.090124 | 0.090124 | 0.0 | 0.06 Other | | 0.01207 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4403 ave 4403 max 4403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135118 ave 135118 max 135118 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270236 ave 270236 max 270236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270236 Ave neighs/atom = 135.118 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T293.15.out" else "print 'not_converged' file output/vol_T293.15.out" print '${V}' file output/vol_T293.15.out 31929.9122701114 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0